Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.

  title={Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.},
  author={Richard D. Cramer and Daniel E. Patterson and Jeffrey D. Bunce},
  journal={Journal of the American Chemical Society},
  volume={110 18},
Comparative molecular field analysis (CoMFA) is a promising new approach to structure/activity correlation. Its characteristic features are (1) representation of ligand molecules by their steric and electrostatic fields, sampled at the intersections of a three-dimensional lattice, (2) a new ‘field fit” technique, allowing optimal mutual alignment within a series, by minimizing the RMS field differences between molecules, (3) data analysis by partial least squares (PLS), using cross-validation… 

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